You can use ptraj to extract every 5 frames:
trajin my_trajectory 5 99999999 5
trajout my_new_trajectory (netcdf)
For the mdout, you will have to script it. Awk will do it, python will do
it, and so will perl, all fairly easily (once you know how to use them ;) ).
HTH,
Jason
On Sat, May 21, 2011 at 11:28 AM, George Tzotzos <gtzotzos.me.com> wrote:
> I have generated a 2ns trajectory (nstlim=1000000,dt=0.002) for which
> energy & coordinate information is printed every 1000 steps (ntpr=1000,
> ntwx=1000).
>
> Is there a way to post-process this trajectory in such a way as to read
> energy and coordinate information every 5000 steps (ntpr=5000, ntwx=5000).
>
> Thanks in advance.
>
> A good weekend to all
>
> George
>
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>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Sat May 21 2011 - 14:30:02 PDT
